! Pwscf input file created with ciftopw.py ! Compound: KAuF6 &control calculation = 'bands' prefix = 'KAuF6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.3871032484809511 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.1385802402189961 celldm(5) = -0.1385802402189961 celldm(6) = -0.1385802402189961 nat = 8 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 424.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Au 196.9666 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 330 0.00000000 0.00000000 0.00000000 1.0 0.00861065 -0.01099719 0.00861065 1.0 0.01722131 -0.02199438 0.01722131 1.0 0.02583196 -0.03299156 0.02583196 1.0 0.03444262 -0.04398875 0.03444262 1.0 0.04305327 -0.05498594 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